ANALYSIS_1.5 Version 1
Master Bash script to launch Molecular Dynamics when running the Analysis part of Simulation Foundry. Make sure you followed "Preparations" instructions! Read the Manual!
SEEK ID: https://fairdomhub.org/sops/393?version=1
Filename:
ANALYSIS_V1.5.sh
Format: shell script
Size: 11.7 KB
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Creators and Submitter
Views: 790 Downloads: 68
Created: 24th Oct 2019 at 11:33
Last updated: 7th Nov 2019 at 13:28
Last used: 25th Jun 2022 at 23:02
AttributionsNone
Version History
Version 1 Created 24th Oct 2019 at 11:33 by Gudrun Gygli
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https://orcid.org/0000-0001-9119-1778Polyglot European Scientist. I thrive working in interdisciplinary environments combining the study of enzyme reactions and mechanisms with bioinformatics, molecular modelling, automated data analysis and data stewardship.
Programme: This Project is not associated with a Programme
Public web page: Not specified
Determination of thermophysical properties (densities, diffusion coefficients, energy contributions) of different methanol-water mixtures using molecular dynamics simulations.
Submitter: Gudrun Gygli
Investigation: 1 hidden item
Assays: Analysis Version 1.5, Preparation, Results, Simulation Version 1.5
This is the analysis part of the Simulation Foundry, Version 1.5.
Download and unpack the zip file and the .sh bash script. Copy them into a folder which has a meaningful name. Launch the bash script, following the instructions in the manual.
Make sure you followed the instructions in "Preparation" before running this.
Submitter: Gudrun Gygli
Biological problem addressed: various analyses of molecular dynamics simulations
Investigation: 1 hidden item
